Alternatives and similar repositories for moleculetda

Users that are interested in moleculetda are comparing it to the libraries listed below

• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆27Updated last year
• lamalab-org / mofdscribe
  An ecosystem for digital reticular chemistry
  ☆48Updated 8 months ago
• jschrier / SynthGPT
  Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
  ☆28Updated 9 months ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• SimonEnsemble / porous-material-AI-gym
  open data sets for machine learning pertaining to porous materials
  ☆27Updated last year
• TUM-DAML / gemnet_tf
  GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)
  ☆26Updated 2 years ago
• THGLab / NewtonNet
  A Newtonian message passing network for deep learning of interatomic potentials and forces
  ☆43Updated this week
• zhenpengyao / Supramolecular_VAE
  ☆32Updated 4 years ago
• lamalab-org / mofchecker
  Basic sanity checks for MOFs.
  ☆28Updated last year
• lanl / Architector
  The architector python package - for 3D metal complex design. C22085
  ☆54Updated last week
• qcscine / chemoton
  ☆48Updated 9 months ago
• uiocompcat / HyDGL
  Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.
  ☆11Updated last month
• coleygroup / polymer-chemprop-data
  Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"
  ☆19Updated 2 years ago
• BlauGroup / HiPRGen
  ☆25Updated 7 months ago
• GOMC-WSU / py-MCMD
  This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles
  ☆38Updated last month
• TRI-AMDD / htp_md
  Shared repo for trajectory analysis and infrastructure development
  ☆19Updated last year
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆38Updated 9 months ago
• zhaoqy1996 / YARP
  ☆43Updated 2 years ago
• peteboyd / tobascco
  ☆16Updated 2 years ago
• learningmatter-mit / alchemical-mlip
  Alchemical machine learning interatomic potentials
  ☆29Updated 6 months ago
• luigibonati / data-driven-CVs
  Supporting material for the paper "Data driven collective variables for enhanced sampling"
  ☆18Updated last year
• kyonofx / scdp
  [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"
  ☆34Updated 5 months ago
• WilmerLab / mofun
  ☆22Updated 2 years ago
• aspuru-guzik-group / xtb-gaussian
  A wrapper to run xtb inside Gaussian.
  ☆22Updated 4 years ago
• lcmd-epfl / cell2mol
  ☆26Updated last week
• duartegroup / mlp-train
  MLP training for molecular systems
  ☆47Updated last week
• ASK-Berkeley / MLFF-distill
  [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …
  ☆13Updated last month
• hspark1212 / MOFreinforce
  A Reinforcement Framework for Inverse Design of MOFs
  ☆28Updated 9 months ago
• tummfm / difftre
  Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting
  ☆31Updated last year
• uiocompcat / tmQM
  tmQM dataset files
  ☆53Updated 2 months ago